bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate

C54H100O6 — CID 88626047

IUPACbis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(OC(=O)CCCCCCCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-58-53(56)50-51(60-52(55)47-44-41-38-35-32-21-18-15-12-9-6-3)54(57)59-49-46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h24-27,51H,4-23,28-50H2,1-3H3/b26-24-,27-25-
InChIKeyJQXSWHZGVBRPOE-DSOYXUETSA-N
MW845.39 g/mol
LogP17.15
Rot. Bonds48

About bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate

bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate (PubChem CID 88626047) has the molecular formula C54H100O6 and a molecular weight of 845.39 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate
PubChem CID88626047
Molecular FormulaC54H100O6
Molecular Weight845.39 g/mol
Exact Mass844.75
IUPAC Namebis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(OC(=O)CCCCCCCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-58-53(56)50-51(60-52(55)47-44-41-38-35-32-21-18-15-12-9-6-3)54(57)59-49-46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h24-27,51H,4-23,28-50H2,1-3H3/b26-24-,27-25-
InChIKeyJQXSWHZGVBRPOE-DSOYXUETSA-N
XLogP17.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.39
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate?
The IUPAC name of bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate (CID 88626047) is bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate.
What is the SMILES notation for bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate?
The canonical SMILES for bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(OC(=O)CCCCCCCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate?
The InChIKey is JQXSWHZGVBRPOE-DSOYXUETSA-N. The full InChI is InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-58-53(56)50-51(60-52(55)47-44-41-38-35-32-21-18-15-12-9-6-3)54(57)59-49-46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h24-27,51H,4-23,28-50H2,1-3H3/b26-24-,27-25-.
What are the key properties of bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate?
bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate has a molecular weight of 845.39 g/mol, XLogP of 17.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate is sourced from PubChem (CID 88626047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).